about
Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structureFrom in silico target prediction to multi-target drug design: current databases, methods and applications.Enrichment of high-throughput screening data with increasing levels of noise using support vector machines, recursive partitioning, and laplacian-modified naive bayesian classifiers.Modeling promiscuity based on in vitro safety pharmacology profiling data.Virtual screening to enrich hit lists from high-throughput screening: a case study on small-molecule inhibitors of angiogenin.Streamlining lead discovery by aligning in silico and high-throughput screening.Bridging chemical and biological space: "target fishing" using 2D and 3D molecular descriptors.Integrating high-content screening and ligand-target prediction to identify mechanism of action.Blocking binding of Bacillus thuringiensis Cry1Aa to Bombyx mori cadherin receptor results in only a minor reduction of toxicity."Virtual fragment linking": an approach to identify potent binders from low affinity fragment hits.Use of ligand based models for protein domains to predict novel molecular targets and applications to triage affinity chromatography data.Plate-based diversity selection based on empirical HTS data to enhance the number of hits and their chemical diversity.Recent trends and observations in the design of high-quality screening collections.Computational methods for early predictive safety assessment from biological and chemical data.Activity-aware clustering of high throughput screening data and elucidation of orthogonal structure-activity relationships.A small-molecule inhibitor of the ribonucleolytic activity of human angiogenin that possesses antitumor activity.Rethinking molecular similarity: comparing compounds on the basis of biological activity.Large-Scale QSAR in Target Prediction and Phenotypic HTS Assessment.Mapping adverse drug reactions in chemical space.A lead discovery strategy driven by a comprehensive analysis of proteases in the peptide substrate space.Mutations at the arginine residues in alpha8 loop of Bacillus thuringiensis delta-endotoxin Cry1Ac affect toxicity and binding to Manduca sexta and Lymantria dispar aminopeptidase N.Isolation and partial characterization of gypsy moth BTR-270, an anionic brush border membrane glycoconjugate that binds Bacillus thuringiensis Cry1A toxins with high affinity.Role of two arginine residues in domain II, loop 2 of Cry1Ab and Cry1Ac Bacillus thuringiensis delta-endotoxin in toxicity and binding to Manduca sexta and Lymantria dispar aminopeptidase N.Bivalent sequential binding model of a Bacillus thuringiensis toxin to gypsy moth aminopeptidase N receptor.Binding of Bacillus thuringiensis Cry1Ac toxin to Manduca sexta aminopeptidase-N receptor is not directly related to toxicity.Determination of minimal transcriptional signatures of compounds for target prediction.The multidimensional perturbation value: a single metric to measure similarity and activity of treatments in high-throughput multidimensional screens.Ligand-target prediction using Winnow and naive Bayesian algorithms and the implications of overall performance statistics.Inhibition of mammalian ribonucleases by endogenous adenosine dinucleotides.Unexpected binding mode for 2'-phosphoadenosine-based nucleotide inhibitors in complex with human angiogenin revealed by heteronuclear NMR spectroscopy.A 3D similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes.Drug discovery: Rethinking cellular drug response.How similar are similarity searching methods? A principal component analysis of molecular descriptor space.Target identification for a Hedgehog pathway inhibitor reveals the receptor GPR39."Plate cherry picking": a novel semi-sequential screening paradigm for cheaper, faster, information-rich compound selection.Flexible 3D pharmacophores as descriptors of dynamic biological space."Bayes affinity fingerprints" improve retrieval rates in virtual screening and define orthogonal bioactivity space: when are multitarget drugs a feasible concept?Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases.DRUG-seq for miniaturized high-throughput transcriptome profiling in drug discoveryIdentification of small-molecule inhibitors of human angiogenin and characterization of their binding interactions guided by computational docking
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P50
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Jeremy L. Jenkins
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Jeremy L. Jenkins
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Jeremy L. Jenkins
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Jeremy L. Jenkins
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Jeremy L. Jenkins
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Jeremy L. Jenkins
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Jeremy L. Jenkins
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Jeremy L. Jenkins
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